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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL455408
CHEMBL455408
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H17ClN2O3

Additional synonyms for CHEMBL455408 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(C)Oc2ccc(cc2[C@@H](NC(=O)c3cccc(Cl)c3)[C@@H]1O)C#N
Standard InChI InChI=1S/C19H17ClN2O3/c1-19(2)17(23)16(14-8-11(10-21)6-7-15( ...
Download InChI
Standard InChI Key NCSBMDAOMUEETK-SJORKVTESA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL455408

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
356.8 356.0928 3.07 2 82.35 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.58 - 4.02 4.02 2 25 0.87

Structural Alerts

There are no structural alerts for CHEMBL455408

Compound Cross References

ChemSpider ChemSpider:NCSBMDAOMUEETK-SJORKVTESA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL455408



BindingDB 50247680
PubChem 44564127
ZINC ZINC000040847247

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/NCSBMDAOMUEETK-SJORKVTESA-N spacer
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